|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
Pb0.5Sr0.5TiO3精细结构的第一性原理分析
, PP. 217-222
Keywords: Pb0.5Sr0.5TiO3,(PST),精细结构,铁电性,第一性原理,虚拟晶体近似,(VCA)
Abstract:
在广义梯度近似下,采用基于密度泛函理论框架下的第一性原理和虚拟晶体近似(VCA)方法,计算了Pb0.5Sr0.5TiO3(PST)电子结构及其属性.分析了PST固溶体总体能量变化趋势,确定了A位离子在铁电相的平衡构型.计算结果表明在PST固溶体中,当Ti原子相对于氧八面体沿[001]方向发生约0.012nm偏心位移,PST出现能量极小值.O2p和Ti3d轨道的强杂化以及部分O---Pb和O---Sr轨道杂化间接增强了TiO6八面体的畸变,体系总能量降低,促进了PST铁电畴变的形成.
| [1] | Kang D H, Kim J H, Park J H, Yoon K H. Mater Res Bull, 2001; 36: 265
|
| [2] | Chung H J, Woo S I. J Vac Sci Technol, 2001; 19B: 275
|
| [3] | Kim G H, Kim K T, Kim D P, Kim C I. Thin Solid Films, 2004; 447-448: 688
|
| [4] | Hamata Y. J Electron Ceram Jpn, 1988; 19: 3
|
| [5] | Cohen R E. Nature, 1992; 358: 136
|
| [6] | Bungaro C, Rabe K M. Phys Rev, 2005; 71B: 035420
|
| [7] | Iniguez J, Vanderbilt D, Bellaiche L, Vanderbilt D, Bellaiche L. Phys Rev, 2003; 67B: 224107
|
| [8] | Peng Y P, Wang Y X, Zhang L, Zhang P L, Zhong W L. Acta Phys Sin, 2000; 49: 1140
|
| [9] | (彭毅萍, 王渊序, 张 磊, 张沛霖, 钟维烈. 物理学报, 2000; 49: 1140)
|
| [10] | Wang Y X, Zhong W L, Wang C L, Zhang P L. Acta Phys Sin, 2002; 51: 171
|
| [11] | (王渊旭, 钟维烈, 王春雷, 张沛霖. 物理学报, 2002; 51: 171)
|
| [12] | Kang H D, Kim J H, Park J H, Yoon K H. Mater Res Bull, 2001; 36: 265
|
| [13] | Jain A, Majumder S B, Guo R, Bhalla A S, Katiyar R S. Mater Lett, 2002; 56: 692
|
| [14] | Kim K T, Kim C I. Thin Solid Films, 2002; 420-421: 544
|
| [15] | Segall M D, Lindan P J D, Probert M J. J Phys Condens Matter, 2002; 14: 2717
|
| [16] | Marlo M. Phys Rev, 2000; 62B: 2899
|
| [17] | Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J. Phys Rev, 1992; 46B: 66713
|
| [18] | Somiya Y, Bhalla A S, Eric L. Cross Int J Inorg Mater, 2001; 3: 709
|
| [19] | Xing X, Chen J, Deng J X, Liu G. J Alloys Compd, 2003; 360: 286
|
| [20] | Burstein E. Phys Rev, 1954; 93: 632
|
| [21] | Cohen R E, Krakauer H. Phys Rev, 1990; 42B: 6416
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
